Materials Data on Ce3C2Br3 by Materials Project

Ce3C2Br3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are seven inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to three C3- and four Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.29–2.64 Å. There are a spread of Ce–Br bond distances ranging from 3.06–3.18 Å. In the second Ce3+ site, Ce3+ is bonded to two equivalent C3- and four Br1- atoms to form CeC2Br4 octahedra that share corners with two equivalent CeC4Br4 hexagonal bipyramids, edges with five CeC4Br4 hexagonal bipyramids, and edges with two equivalent CeC3Br4 pentagonal bipyramids. Both Ce–C bond lengths are 2.30 Å. There are two shorter (3.02 Å) and two longer (3.14 Å) Ce–Br bond lengths. In the third Ce3+ site, Ce3+ is bonded to four C3- and four Br1- atoms to form CeC4Br4 hexagonal bipyramids that share a cornercorner with one CeC2Br4 octahedra, a cornercorner with one CeC3Br4 pentagonal bipyramid, edges with two CeC4Br4 hexagonal bipyramids, an edgeedge with one CeC2Br4 octahedra, edges with three CeC3Br4 pentagonal bipyramids, faces with two equivalent CeC4Br4 hexagonal bipyramids, and a faceface with one CeC3Br4 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ce–C bond distances ranging from 2.55–2.72 Å. There are a spread of Ce–Br bond distances ranging from 3.03–3.23 Å. In the fourth Ce3+ site, Ce3+ is bonded to three C3- and four Br1- atoms to form distorted CeC3Br4 pentagonal bipyramids that share a cornercorner with one CeC4Br4 hexagonal bipyramid, edges with four CeC4Br4 hexagonal bipyramids, an edgeedge with one CeC2Br4 octahedra, edges with two CeC3Br4 pentagonal bipyramids, a faceface with one CeC4Br4 hexagonal bipyramid, and a faceface with one CeC3Br4 pentagonal bipyramid. There are a spread of Ce–C bond distances ranging from 2.32–2.70 Å. There are a spread of Ce–Br bond distances ranging from 3.00–3.23 Å. In the fifth Ce3+ site, Ce3+ is bonded to four C3- and four Br1- atoms to form CeC4Br4 hexagonal bipyramids that share a cornercorner with one CeC3Br4 pentagonal bipyramid, an edgeedge with one CeC2Br4 octahedra, edges with three CeC3Br4 pentagonal bipyramids, faces with three CeC4Br4 hexagonal bipyramids, and a faceface with one CeC3Br4 pentagonal bipyramid. There are a spread of Ce–C bond distances ranging from 2.53–2.73 Å. There are a spread of Ce–Br bond distances ranging from 3.06–3.30 Å. In the sixth Ce3+ site, Ce3+ is bonded to three C3- and four Br1- atoms to form distorted CeC3Br4 pentagonal bipyramids that share corners with two CeC4Br4 hexagonal bipyramids, edges with four CeC4Br4 hexagonal bipyramids, edges with two CeC3Br4 pentagonal bipyramids, a faceface with one CeC4Br4 hexagonal bipyramid, and a faceface with one CeC3Br4 pentagonal bipyramid. There are a spread of Ce–C bond distances ranging from 2.29–2.64 Å. There are a spread of Ce–Br bond distances ranging from 3.07–3.15 Å. In the seventh Ce3+ site, Ce3+ is bonded to four C3- and four Br1- atoms to form CeC4Br4 hexagonal bipyramids that share corners with two equivalent CeC3Br4 pentagonal bipyramids, edges with two equivalent CeC4Br4 hexagonal bipyramids, an edgeedge with one CeC2Br4 octahedra, edges with four CeC3Br4 pentagonal bipyramids, and faces with two equivalent CeC4Br4 hexagonal bipyramids. There are two shorter (2.61 Å) and two longer (2.82 Å) Ce–C bond lengths. There are two shorter (3.01 Å) and two longer (3.34 Å) Ce–Br bond lengths. There are four inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Ce3+ and one C3- atom. The C–C bond length is 1.40 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Ce3+ and one C3- atom. The C–C bond length is 1.40 Å. In the third C3- site, C3- is bonded in a 6-coordinate geometry to five Ce3+ and one C3- atom. In the fourth C3- site, C3- is bonded in a 6-coordinate geometry to five Ce3+ and one C3- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted see-saw-like geometry to four Ce3+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce3+ atoms. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce3+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce3+ atoms.